70024127
  -OEChem-04232405382D

 33 33  0     0  0  0  0  0  0999 V2000
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70024127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIqYeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxycarbonylphenyl)-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxycarbonylphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxycarbonylphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxycarbonylphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethoxycarbonylphenyl)-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-carbethoxyphenyl)-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O4/c1-4-17-11(14)9-5-7-10(8-6-9)13(2,3)12(15)16/h5-8H,4H2,1-3H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
GVILIOPQTKRYMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
236.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
236.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)C(C)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)C(C)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
6  10  8
6  11  8

$$$$